Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -34.615562 |
Energy at 298.15K | -34.619685 |
HF Energy | -34.453649 |
Nuclear repulsion energy | 17.313202 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2678 | 2521 | 129.97 | |||
2 | A1 | 2311 | 2176 | 162.88 | |||
3 | A1 | 1281 | 1206 | 114.14 | |||
4 | A1 | 697 | 656 | 156.04 | |||
5 | E | 2283 | 2149 | 363.37 | |||
5 | E | 2283 | 2149 | 363.37 | |||
6 | E | 1320 | 1243 | 4.46 | |||
6 | E | 1320 | 1243 | 4.46 | |||
7 | E | 1171 | 1102 | 39.17 | |||
7 | E | 1171 | 1102 | 39.17 | |||
8 | E | 503 | 473 | 1.71 | |||
8 | E | 503 | 473 | 1.71 |
A | B | C |
---|---|---|
4.24720 | 0.76452 | 0.76452 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | -1.444 |
B2 | 0.000 | 0.000 | 0.509 |
H3 | 0.000 | 0.000 | 1.701 |
H4 | 0.000 | 1.146 | 0.028 |
H5 | 0.992 | -0.573 | 0.028 |
H6 | -0.992 | -0.573 | 0.028 |
Li1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Li1 | 1.9533 | 3.1446 | 1.8656 | 1.8655 | 1.8655 | B2 | 1.9533 | 1.1914 | 1.2426 | 1.2426 | 1.2426 | H3 | 3.1446 | 1.1914 | 2.0272 | 2.0272 | 2.0272 | H4 | 1.8656 | 1.2426 | 2.0272 | 1.9845 | 1.9845 | H5 | 1.8655 | 1.2426 | 2.0272 | 1.9845 | 1.9845 | H6 | 1.8655 | 1.2426 | 2.0272 | 1.9845 | 1.9845 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 67.226 | |
Li1 | B2 | H5 | 67.226 | Li1 | B2 | H6 | 67.226 | |
Li1 | H4 | B2 | 74.883 | Li1 | H5 | B2 | 74.883 | |
Li1 | H6 | B2 | 74.883 | H3 | B2 | H4 | 112.774 | |
H3 | B2 | H5 | 112.774 | H3 | B2 | H6 | 112.774 | |
H4 | B2 | H5 | 105.976 | H4 | B2 | H6 | 105.976 | |
H5 | B2 | H6 | 105.976 |